4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one

C18H20FN3O3S — CID 142809935

IUPAC4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n(C)n1C)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O3S/c1-6-7-15(20-12(2)26(5,24)25)17-16(18(23)22(4)21(17)3)13-8-10-14(19)11-9-13/h6-11H,2H2,1,3-5H3/b7-6-,20-15+
InChIKeyXRLWSXFHAMQDFC-KLLZRWHKSA-N
MW377.44 g/mol
LogP2.41
Rot. Bonds5

About 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one

4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one (PubChem CID 142809935) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
PubChem CID142809935
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n(C)n1C)S(C)(=O)=O
InChIInChI=1S/C18H20FN3O3S/c1-6-7-15(20-12(2)26(5,24)25)17-16(18(23)22(4)21(17)3)13-8-10-14(19)11-9-13/h6-11H,2H2,1,3-5H3/b7-6-,20-15+
InChIKeyXRLWSXFHAMQDFC-KLLZRWHKSA-N
XLogP2.41
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223409
2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223414
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223433
6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223435
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223448
4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
CID 142809925
(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
CID 142809938
(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
CID 142809941
2-(dimethylamino)-6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142875765
2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223438

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one (CID 142809935) is 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n(C)n1C)S(C)(=O)=O.
What is the InChIKey of 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one?
The InChIKey is XRLWSXFHAMQDFC-KLLZRWHKSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-6-7-15(20-12(2)26(5,24)25)17-16(18(23)22(4)21(17)3)13-8-10-14(19)11-9-13/h6-11H,2H2,1,3-5H3/b7-6-,20-15+.
What are the key properties of 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one?
4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one has a molecular weight of 377.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one is sourced from PubChem (CID 142809935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).